Chemoinformaics analysis of Selina-1,3,7(11)-trien-8-one


Molecular Weight 216.324 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -3.626 nHRing 0
Solubility: LogP 3.409 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.562
Synth 4.436
Natural Product Likeliness 2.883
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.805
Pgp-sub 0.033
HIA 0.006
CACO-2 -4.611
MDCK 0.000034
BBB 0.133
PPB 0.846121
VDSS 0.877
FU 0.218729
CYP1A2-inh 0.139
CYP1A2-sub 0.468
CYP2c19-inh 0.312
CYP2c19-sub 0.871
CYP2c9-inh 0.151
CYP2c9-sub 0.072
CYP2d6-inh 0.458
CYP2d6-sub 0.165
CYP3a4-inh 0.44
CYP3a4-sub 0.656
CL 11.289
T12 0.398
hERG 0.028
Ames 0.009
ROA 0.905
SkinSen 0.928
Carcinogencity 0.862
EI 0.174
Respiratory 0.978
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.772673